Fig. 4 | Nature Communications

Fig. 4

From: Single-handed supramolecular double helix of homochiral bis(N-amidothiourea) supported by double crossed C−I···S halogen bonds

Fig. 4

1H NMR studies. a Partial 850 MHz 1H NMR spectra of –CH3h in L,L-XA in CD3CN at 25 °C. The solutions were samples saturated. Dashed arrowed lines illustrate DFT calculated chemical shifts of the –CH3 groups in the monomer of L,L-IA in the trans-form (1.50 ppm) and in the oligomers of L,L-IA in the cis-form (1.42 ppm) that support the assignments of the 1H NMR signals of –CH3 groups. The structures with protons and distances labeled are also shown. Method for NMR calculation: DFT OPBE with the 6–311 + G(2d, p) basis set for C, H, O, N, and S atoms, and LANL2DZ for I atom. b Expanded 2D NOESY spectrum (850 MHz, 25 °C, mixing time 800 ms) of couplings between protons in phenyl rings in L,L-IA molecules in CD3CN at 5.6 μM

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